(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[4-(2-methylphenyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 712265
• 分子式: C30H32N2O3
• 平均质量: 468.58668
• 单一同位素质量: 468.24129289
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(c3c(C)cccc3)cc2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1ccc3c(c1)OCO3)CCN(C2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C30H32N2O3/c1-21-4-2-3-5-26(21)24-9-6-22(7-10-24)17-31-15-14-27-25(19-31)11-13-30(33)32(27)18-23-8-12-28-29(16-23)35-20-34-28/h2-10,12,16,25,27H,11,13-15,17-20H2,1H3/t25-,27+/m1/s1
• InChIKey: QTALKHBHOASAKK-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[4-(2-methylphenyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[4-(2-methylphenyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-[(2'-methyl-4-biphenylyl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.66399
• LogD (pH = 7.4): 3.1604326
• Log P: 4.9482613
• 摩尔折射率: 137.52 cm^3
• 极化性: 54.82294 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.18
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5